1.0 2016-09-30 23:26:51 UTC 2020-04-22 15:18:51 UTC BMDB0006853 BMDB06853 3-Butyn-1-al 3-Butynal 3-Butyn-1-al C4H4O 68.074 68.02621475 but-3-ynal 3-butynal 52844-23-2 O=CCC#C InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 OGQNOIVDVXRWRE-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha-hydrogen aldehydes Acetylides Hydrocarbon derivatives Organic oxides Short-chain aldehydes Acetylide Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Organic oxide Short-chain aldehyde Aliphatic acyclic compounds alpha-CH2-containing aldehyde butynal terminal acetylenic compound Solid logp 0.10 ALOGPS logs -1.92 ALOGPS logp -0.044 ChemAxon pka_strongest_acidic 16.16 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac but-3-ynal ChemAxon average_mass 68.074 ChemAxon mono_mass 68.02621475 ChemAxon smiles O=CCC#C ChemAxon formula C4H4O ChemAxon inchi InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 ChemAxon inchikey OGQNOIVDVXRWRE-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 19.41 ChemAxon polarizability 6.87 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2433 Specdb::MsIr 2434 Specdb::CMs 20456 Specdb::CMs 168314 Specdb::MsMs 311551 Specdb::MsMs 311552 Specdb::MsMs 311553 Specdb::MsMs 356572 Specdb::MsMs 356573 Specdb::MsMs 356574 Specdb::MsMs 2408438 Specdb::MsMs 2408439 Specdb::MsMs 2408440 Specdb::MsMs 2553997 Specdb::MsMs 2553998 Specdb::MsMs 2553999 Specdb::NmrOneD 91872 Specdb::NmrOneD 91873 Specdb::NmrOneD 91874 Specdb::NmrOneD 91875 Specdb::NmrOneD 91876 Specdb::NmrOneD 91877 Specdb::NmrOneD 91878 Specdb::NmrOneD 91879 Specdb::NmrOneD 91880 Specdb::NmrOneD 91881 Specdb::NmrOneD 91882 Specdb::NmrOneD 91883 Specdb::NmrOneD 91884 Specdb::NmrOneD 91885 Specdb::NmrOneD 91886 Specdb::NmrOneD 91887 Specdb::NmrOneD 91888 Specdb::NmrOneD 91889 Specdb::NmrOneD 91890 Specdb::NmrOneD 91891 FDB024119 126119 142966 C06145 28180